Switching properties of quinquephenylene molecular device - A first-principles approach

The electronic properties of quinquephenylene molecular device are investigated through non equilibrium Green's function (NEGF) in combination with density functional theory (DFT) method. The density of charge along quinquephenylene molecular device is recorded in both the valence band and in the conduction band upon increasing the bias voltage. The findings of the present work clearly reveal that quinquephenylene molecular device can be used as switching device as well as it exhibits negative differential resistance region. Moreover, the electronic properties of quinquephenylene molecular device can be fine-tuned with the help of applied bias voltage and desired torsion angle of phenyl units. (c) 2017 Elsevier B.V. All rights reserved.